nwchem ☆

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Description:
High-performance computational chemistry tools

Type: Formula | Latest Version: 7.3.1@1 | Tracked Since: Oct 25, 2025

Links: Homepage | formulae.brew.sh

Category: Other

Tags: chemistry scientific-computing hpc quantum-chemistry molecular-dynamics

Install: brew install nwchem

About:
NWChem is a comprehensive suite of computational chemistry tools designed for high-performance parallel computing. It enables researchers to perform complex simulations including quantum chemistry, molecular dynamics, and electronic structure calculations. The software scales efficiently from laptops to supercomputers, making it ideal for large-scale scientific research.

Key Features:

Massively parallel architecture for scalable computations
Comprehensive quantum chemistry and molecular modeling tools
Support for DFT, MP2, CCSD(T), and other advanced methods
Extensible framework with plugin capabilities

Use Cases:

Quantum chemical calculations for molecular research
Molecular dynamics simulations for material science
Electronic structure analysis for drug discovery

Alternatives:

Gaussian – Commercial alternative with GUI but limited parallel scaling
ORCA – Free for academic use, focused on quantum chemistry

Version History

Detected	Version	Rev	Change	Commit
Feb 5, 2026 3:24pm	7.3.1	1	VERSION_BUMP	4ba10ff3
Oct 26, 2025 4:08pm	7.2.3	1	VERSION_BUMP	59b8bd6c
Oct 25, 2025 10:15pm	7.3.0	0	VERSION_BUMP	3e18426d
Oct 21, 2025 11:05am	7.2.3	1	VERSION_BUMP	285dad3b
Sep 16, 2025 4:54pm	7.2.3	1	VERSION_BUMP	d2e792ab
Dec 27, 2024 2:29am	7.2.3	1	VERSION_BUMP	236f81d7